tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate

C26H43N3O5 — CID 18019736

IUPACtert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccc(O)cc1
InChIInChI=1S/C26H43N3O5/c1-7-9-10-11-17-29(22(31)18-27-25(33)34-26(4,5)6)23(20-13-15-21(30)16-14-20)24(32)28-19(3)12-8-2/h13-16,19,23,30H,7-12,17-18H2,1-6H3,(H,27,33)(H,28,32)
InChIKeyDAUMTIOFBUEOST-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.67
Rot. Bonds13

About tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18019736) has the molecular formula C26H43N3O5 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
PubChem CID18019736
Molecular FormulaC26H43N3O5
Molecular Weight477.65 g/mol
Exact Mass477.32
IUPAC Nametert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccc(O)cc1
InChIInChI=1S/C26H43N3O5/c1-7-9-10-11-17-29(22(31)18-27-25(33)34-26(4,5)6)23(20-13-15-21(30)16-14-20)24(32)28-19(3)12-8-2/h13-16,19,23,30H,7-12,17-18H2,1-6H3,(H,27,33)(H,28,32)
InChIKeyDAUMTIOFBUEOST-UHFFFAOYSA-N
XLogP4.67
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019751
tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018593
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019241
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020304
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013466
tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020681
tert-butyl N-[2-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019133
tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048806
tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020723
tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019148
tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020770
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18210858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate (CID 18019736) is tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate is CCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is DAUMTIOFBUEOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O5/c1-7-9-10-11-17-29(22(31)18-27-25(33)34-26(4,5)6)23(20-13-15-21(30)16-14-20)24(32)28-19(3)12-8-2/h13-16,19,23,30H,7-12,17-18H2,1-6H3,(H,27,33)(H,28,32).
What are the key properties of tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 477.65 g/mol, XLogP of 4.67, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).